5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine

C54H42N2 — CID 89010641

IUPAC5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)c2ccccc2c2c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4c4ccccc4c32)cc1
InChIInChI=1S/C54H42N2/c1-35-13-21-39(22-14-35)55(40-23-15-36(2)16-24-40)43-29-31-49-51(33-43)45-9-5-7-11-47(45)54-50-32-30-44(34-52(50)46-10-6-8-12-48(46)53(49)54)56(41-25-17-37(3)18-26-41)42-27-19-38(4)20-28-42/h5-34H,1-4H3
InChIKeyLOKSAOBZFHVJRW-UHFFFAOYSA-N
MW718.94 g/mol
LogP15.63
Rot. Bonds6

About 5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine

5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine (PubChem CID 89010641) has the molecular formula C54H42N2 and a molecular weight of 718.94 g/mol. Its IUPAC name is 5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine.

Molecular Properties

Compound Name5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
PubChem CID89010641
Molecular FormulaC54H42N2
Molecular Weight718.94 g/mol
Exact Mass718.33
IUPAC Name5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)c2ccccc2c2c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4c4ccccc4c32)cc1
InChIInChI=1S/C54H42N2/c1-35-13-21-39(22-14-35)55(40-23-15-36(2)16-24-40)43-29-31-49-51(33-43)45-9-5-7-11-47(45)54-50-32-30-44(34-52(50)46-10-6-8-12-48(46)53(49)54)56(41-25-17-37(3)18-26-41)42-27-19-38(4)20-28-42/h5-34H,1-4H3
InChIKeyLOKSAOBZFHVJRW-UHFFFAOYSA-N
XLogP15.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.94
LogP ≤ 515.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine with MolForge

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Related Compounds

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CID 121260427
9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine
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Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine?
The IUPAC name of 5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine (CID 89010641) is 5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine.
What is the SMILES notation for 5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine?
The canonical SMILES for 5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine is Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)c2ccccc2c2c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4c4ccccc4c32)cc1.
What is the InChIKey of 5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine?
The InChIKey is LOKSAOBZFHVJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N2/c1-35-13-21-39(22-14-35)55(40-23-15-36(2)16-24-40)43-29-31-49-51(33-43)45-9-5-7-11-47(45)54-50-32-30-44(34-52(50)46-10-6-8-12-48(46)53(49)54)56(41-25-17-37(3)18-26-41)42-27-19-38(4)20-28-42/h5-34H,1-4H3.
What are the key properties of 5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine?
5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine has a molecular weight of 718.94 g/mol, XLogP of 15.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine is sourced from PubChem (CID 89010641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).